20,26-diphenyl-34-thia-10,20,26-triaza-1-boradecacyclo[19.14.1.13,10.02,19.04,9.011,16.025,36.027,35.028,33.017,37]heptatriaconta-2(19),3(37),4,6,8,11,13,15,17,21(36),22,24,27(35),28,30,32-hexadecaene

C44H26BN3S — CID 170535719

About 20,26-diphenyl-34-thia-10,20,26-triaza-1-boradecacyclo[19.14.1.13,10.02,19.04,9.011,16.025,36.027,35.028,33.017,37]heptatriaconta-2(19),3(37),4,6,8,11,13,15,17,21(36),22,24,27(35),28,30,32-hexadecaene

20,26-diphenyl-34-thia-10,20,26-triaza-1-boradecacyclo[19.14.1.13,10.02,19.04,9.011,16.025,36.027,35.028,33.017,37]heptatriaconta-2(19),3(37),4,6,8,11,13,15,17,21(36),22,24,27(35),28,30,32-hexadecaene (PubChem CID 170535719) has the molecular formula C44H26BN3S and a molecular weight of 639.59 g/mol. Its IUPAC name is 20,26-diphenyl-34-thia-10,20,26-triaza-1-boradecacyclo[19.14.1.13,10.02,19.04,9.011,16.025,36.027,35.028,33.017,37]heptatriaconta-2(19),3(37),4,6,8,11,13,15,17,21(36),22,24,27(35),28,30,32-hexadecaene.

Molecular Properties

• Compound Name: 20,26-diphenyl-34-thia-10,20,26-triaza-1-boradecacyclo[19.14.1.13,10.02,19.04,9.011,16.025,36.027,35.028,33.017,37]heptatriaconta-2(19),3(37),4,6,8,11,13,15,17,21(36),22,24,27(35),28,30,32-hexadecaene
• PubChem CID: 170535719
• Molecular Formula: C44H26BN3S
• Molecular Weight: 639.59 g/mol
• Exact Mass: 639.19
• IUPAC Name: 20,26-diphenyl-34-thia-10,20,26-triaza-1-boradecacyclo[19.14.1.13,10.02,19.04,9.011,16.025,36.027,35.028,33.017,37]heptatriaconta-2(19),3(37),4,6,8,11,13,15,17,21(36),22,24,27(35),28,30,32-hexadecaene
• SMILES: c1ccc(N2c3cccc4c3B(c3sc5ccccc5c3N4c3ccccc3)c3c2cc2c4ccccc4n4c5ccccc5c3c24)cc1
• InChI: InChI=1S/C44H26BN3S/c1-3-14-27(15-4-1)46-35-23-13-24-36-40(35)45(44-43(31-20-9-12-25-38(31)49-44)47(36)28-16-5-2-6-17-28)41-37(46)26-32-29-18-7-10-21-33(29)48-34-22-11-8-19-30(34)39(41)42(32)48/h1-26H
• InChIKey: QZGRIMPYKYUVDZ-UHFFFAOYSA-N
• XLogP: 10.13
• TPSA: 10.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.59
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 20,26-diphenyl-34-thia-10,20,26-triaza-1-boradecacyclo[19.14.1.13,10.02,19.04,9.011,16.025,36.027,35.028,33.017,37]heptatriaconta-2(19),3(37),4,6,8,11,13,15,17,21(36),22,24,27(35),28,30,32-hexadecaene?

The IUPAC name of 20,26-diphenyl-34-thia-10,20,26-triaza-1-boradecacyclo[19.14.1.13,10.02,19.04,9.011,16.025,36.027,35.028,33.017,37]heptatriaconta-2(19),3(37),4,6,8,11,13,15,17,21(36),22,24,27(35),28,30,32-hexadecaene (CID 170535719) is 20,26-diphenyl-34-thia-10,20,26-triaza-1-boradecacyclo[19.14.1.13,10.02,19.04,9.011,16.025,36.027,35.028,33.017,37]heptatriaconta-2(19),3(37),4,6,8,11,13,15,17,21(36),22,24,27(35),28,30,32-hexadecaene.

What is the SMILES notation for 20,26-diphenyl-34-thia-10,20,26-triaza-1-boradecacyclo[19.14.1.13,10.02,19.04,9.011,16.025,36.027,35.028,33.017,37]heptatriaconta-2(19),3(37),4,6,8,11,13,15,17,21(36),22,24,27(35),28,30,32-hexadecaene?

The canonical SMILES for 20,26-diphenyl-34-thia-10,20,26-triaza-1-boradecacyclo[19.14.1.13,10.02,19.04,9.011,16.025,36.027,35.028,33.017,37]heptatriaconta-2(19),3(37),4,6,8,11,13,15,17,21(36),22,24,27(35),28,30,32-hexadecaene is c1ccc(N2c3cccc4c3B(c3sc5ccccc5c3N4c3ccccc3)c3c2cc2c4ccccc4n4c5ccccc5c3c24)cc1.

What is the InChIKey of 20,26-diphenyl-34-thia-10,20,26-triaza-1-boradecacyclo[19.14.1.13,10.02,19.04,9.011,16.025,36.027,35.028,33.017,37]heptatriaconta-2(19),3(37),4,6,8,11,13,15,17,21(36),22,24,27(35),28,30,32-hexadecaene?

The InChIKey is QZGRIMPYKYUVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26BN3S/c1-3-14-27(15-4-1)46-35-23-13-24-36-40(35)45(44-43(31-20-9-12-25-38(31)49-44)47(36)28-16-5-2-6-17-28)41-37(46)26-32-29-18-7-10-21-33(29)48-34-22-11-8-19-30(34)39(41)42(32)48/h1-26H.

What are the key properties of 20,26-diphenyl-34-thia-10,20,26-triaza-1-boradecacyclo[19.14.1.13,10.02,19.04,9.011,16.025,36.027,35.028,33.017,37]heptatriaconta-2(19),3(37),4,6,8,11,13,15,17,21(36),22,24,27(35),28,30,32-hexadecaene?

20,26-diphenyl-34-thia-10,20,26-triaza-1-boradecacyclo[19.14.1.13,10.02,19.04,9.011,16.025,36.027,35.028,33.017,37]heptatriaconta-2(19),3(37),4,6,8,11,13,15,17,21(36),22,24,27(35),28,30,32-hexadecaene has a molecular weight of 639.59 g/mol, XLogP of 10.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 20,26-diphenyl-34-thia-10,20,26-triaza-1-boradecacyclo[19.14.1.13,10.02,19.04,9.011,16.025,36.027,35.028,33.017,37]heptatriaconta-2(19),3(37),4,6,8,11,13,15,17,21(36),22,24,27(35),28,30,32-hexadecaene is sourced from PubChem (CID 170535719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).